data_HQZ # _chem_comp.id HQZ _chem_comp.name "trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H11 B N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2012-08-01 _chem_comp.pdbx_modified_date 2014-09-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 183.999 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4B4X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal HQZ OAA OAA O 0 1 N N N 49.277 90.708 16.788 -1.789 0.800 -1.314 OAA HQZ 1 HQZ SAP SAP S 0 1 N N N 48.361 90.309 17.867 -1.897 0.214 -0.024 SAP HQZ 2 HQZ OAB OAB O 0 1 N N N 47.031 90.836 17.463 -2.604 0.868 1.021 OAB HQZ 3 HQZ CAL CAL C 0 1 N N N 48.723 90.951 19.360 -2.415 -1.520 -0.154 CAL HQZ 4 HQZ NAM NAM N 0 1 N N N 48.438 88.765 17.982 -0.336 0.140 0.524 NAM HQZ 5 HQZ CAK CAK C 0 1 N N S 47.226 87.957 17.914 0.706 -0.461 -0.313 CAK HQZ 6 HQZ CAJ CAJ C 0 1 N N N 46.559 88.117 19.269 0.800 -1.958 -0.014 CAJ HQZ 7 HQZ B B B -1 1 N N N 47.500 86.402 17.587 2.108 0.235 0.003 B HQZ 8 HQZ OAC OAC O 0 1 N N N 48.673 85.934 18.427 2.421 0.052 1.321 OAC HQZ 9 HQZ OAD OAD O 0 1 N N N 47.927 86.184 16.132 3.081 -0.326 -0.778 OAD HQZ 10 HQZ OXT OXT O 0 1 N Y N 46.417 85.477 17.839 2.024 1.573 -0.264 OXT HQZ 11 HQZ HAL1 HAL1 H 0 0 N N N 47.988 90.599 20.099 -1.762 -2.042 -0.854 HAL1 HQZ 12 HQZ HAL2 HAL2 H 0 0 N N N 49.730 90.629 19.663 -2.349 -1.993 0.826 HAL2 HQZ 13 HQZ HAL3 HAL3 H 0 0 N N N 48.690 92.049 19.305 -3.443 -1.566 -0.512 HAL3 HQZ 14 HQZ HAM HAM H 0 1 N N N 49.033 88.452 17.242 -0.112 0.493 1.398 HAM HQZ 15 HQZ HAK HAK H 0 1 N N N 46.557 88.353 17.136 0.456 -0.315 -1.364 HAK HQZ 16 HQZ HAJ1 HAJ1 H 0 0 N N N 45.629 87.530 19.292 -0.157 -2.433 -0.230 HAJ1 HQZ 17 HQZ HAJ2 HAJ2 H 0 0 N N N 47.238 87.759 20.057 1.575 -2.405 -0.637 HAJ2 HQZ 18 HQZ HAJ3 HAJ3 H 0 0 N N N 46.327 89.178 19.440 1.049 -2.104 1.037 HAJ3 HQZ 19 HQZ HAC HAC H 0 1 N N N 48.847 85.018 18.246 2.497 -0.876 1.582 HAC HQZ 20 HQZ HAD HAD H 0 1 N N N 48.078 85.258 15.981 3.961 0.049 -0.639 HAD HQZ 21 HQZ HXT HXT H 0 1 N N N 46.692 84.597 17.611 1.805 1.777 -1.184 HXT HQZ 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HQZ OAA SAP DOUB N N 1 HQZ SAP OAB DOUB N N 2 HQZ SAP CAL SING N N 3 HQZ SAP NAM SING N N 4 HQZ NAM CAK SING N N 5 HQZ CAK CAJ SING N N 6 HQZ CAK B SING N N 7 HQZ B OAC SING N N 8 HQZ B OAD SING N N 9 HQZ B OXT SING N N 10 HQZ CAL HAL1 SING N N 11 HQZ CAL HAL2 SING N N 12 HQZ CAL HAL3 SING N N 13 HQZ NAM HAM SING N N 14 HQZ CAK HAK SING N N 15 HQZ CAJ HAJ1 SING N N 16 HQZ CAJ HAJ2 SING N N 17 HQZ CAJ HAJ3 SING N N 18 HQZ OAC HAC SING N N 19 HQZ OAD HAD SING N N 20 HQZ OXT HXT SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HQZ SMILES ACDLabs 12.01 "O=S(=O)(NC([B-](O)(O)O)C)C" HQZ InChI InChI 1.03 "InChI=1S/C3H11BNO5S/c1-3(4(6,7)8)5-11(2,9)10/h3,5-8H,1-2H3/q-1/t3-/m1/s1" HQZ InChIKey InChI 1.03 ZTYRBLZCLIYDCR-GSVOUGTGSA-N HQZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N[S](C)(=O)=O)[B-](O)(O)O" HQZ SMILES CACTVS 3.385 "C[CH](N[S](C)(=O)=O)[B-](O)(O)O" HQZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[B-]([C@@H](C)NS(=O)(=O)C)(O)(O)O" HQZ SMILES "OpenEye OEToolkits" 1.9.2 "[B-](C(C)NS(=O)(=O)C)(O)(O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier HQZ "SYSTEMATIC NAME" ACDLabs 12.01 "trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-)" HQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1S)-1-(methylsulfonylamino)ethyl]-tris(oxidanyl)boranuide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HQZ "Create component" 2012-08-01 EBI HQZ "Initial release" 2013-08-21 RCSB HQZ "Modify descriptor" 2014-09-05 RCSB #